Active learning of chemical reaction networks via probabilistic graphical models and Boolean reaction circuits

M Cohen, T Goculdas, DG Vlachos - Reaction Chemistry & …, 2023 - pubs.rsc.org
Discerning networks of many reactions among multiple interconverting species is
challenging. Here, we present a reaction network identification methodology. Our …

Modeling of reactive batch distillation processes for control

A Marquez-Ruiz, CS Méndez-Blanco… - Computers & Chemical …, 2019 - Elsevier
Reactive batch distillation (RBD) is a preferred process intensification technology to carry
out equilibrium-limited reactions. It is a multicomponent, multiphase system. Appropriate …

Incremental parameter estimation under Rank-Deficient measurement conditions

K Villez, J Billeter, D Bonvin - Processes, 2019 - mdpi.com
The computation and modeling of extents has been proposed to handle the complexity of
large-scale model identification tasks. Unfortunately, the existing extent-based framework …

On decoupling rate processes in chemical reaction systems–methods and applications

J Billeter, D Rodrigues, S Srinivasan, M Amrhein… - Computers & Chemical …, 2018 - Elsevier
Abstract Models of chemical reaction systems can be complex as they need to include
information regarding the reactions and the mass and heat transfers. The commonly used …

Maximum-likelihood estimation of kinetic parameters via the extent-based incremental approach

D Rodrigues, J Billeter, D Bonvin - Computers & Chemical Engineering, 2019 - Elsevier
For lumped homogeneous reaction systems, this paper presents a kinetic model
identification scheme that provides maximum-likelihood parameter estimates and …

Concept of Variants and Invariants for Reaction Systems, with Application to Estimation, Control and Optimization

M Rodrigues, D Filipe - 2018 - infoscience.epfl.ch
The concept of reaction variants and invariants for lumped reaction systems has been
known for several decades. Its applications encompass model identification, data …

Extent computation under rank-deficient conditions

A Mašić, J Billeter, D Bonvin, K Villez - IFAC-PapersOnLine, 2017 - Elsevier
The identification of kinetic models can be simplified via the computation of extents of
reaction on the basis of invariants such as stoichiometric balances. In the extent space, one …

Identification of biokinetic models using the concept of extents

A Masic, S Srinivasan, J Billeter… - … science & technology, 2017 - ACS Publications
The development of a wide array of process technologies to enable the shift from
conventional biological wastewater treatment processes to resource recovery systems is …

[引用][C] Concept of Variants, Invariants, and Extents for Reaction Systems

D Rodrigues, D Bonvin - 2019 - Elsevier